Mrv0541 02241221222D          

 33 37  0  0  0  0            999 V2000
    1.7089   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -0.5303    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.1379   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -3.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -0.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813    1.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102    0.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4247   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668   -2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -5.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -5.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378   -5.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -6.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 19  8  1  0  0  0  0
  5  8  1  0  0  0  0
  5  4  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 20  1  0  0  0  0
  9 26  1  0  0  0  0
 18 27  1  0  0  0  0
 12 21  1  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
CHEM022875

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O)C1=CC=C(O)C=C1)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H18O8/c1-30-20-7-13(8-21(31-2)24(20)29)25-23(28)16-11-17(12-3-5-14(26)6-4-12)32-18-9-15(27)10-19(33-25)22(16)18/h3-11H,1-2H3,(H3-,26,27,28,29)/p+1

> <INCHI_KEY>
PDRWPABNSNPHHW-UHFFFAOYSA-O

> <FORMULA>
C25H19O8

> <MOLECULAR_WEIGHT>
447.4136

> <EXACT_MASS>
447.107992584

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.57451797070952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,11-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
3.9359999999999995

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.891031433848691

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5308582902068233

> <JCHEM_PKA_STRONGEST_BASIC>
-4.542846780386533

> <JCHEM_POLAR_SURFACE_AREA>
121.75000000000001

> <JCHEM_REFRACTIVITY>
130.60760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,11-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pigment A aglycone

$$$$